CID 171820219

C9H11BO — CID 171820219

IUPAC—
SMILES[B]c1cc(C)c(C)c(C)c1O
InChIInChI=1S/C9H11BO/c1-5-4-8(10)9(11)7(3)6(5)2/h4,11H,1-3H3
InChIKeyQYPDJCDPQGFVNO-UHFFFAOYSA-N
MW146.00 g/mol
LogP1.11
Rot. Bonds

About CID 171820219

CID 171820219 (PubChem CID 171820219) has the molecular formula C9H11BO and a molecular weight of 146.00 g/mol.

Molecular Properties

Compound NameCID 171820219
PubChem CID171820219
Molecular FormulaC9H11BO
Molecular Weight146.00 g/mol
Exact Mass146.09
IUPAC Name—
SMILES[B]c1cc(C)c(C)c(C)c1O
InChIInChI=1S/C9H11BO/c1-5-4-8(10)9(11)7(3)6(5)2/h4,11H,1-3H3
InChIKeyQYPDJCDPQGFVNO-UHFFFAOYSA-N
XLogP1.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.00
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171820219?
The IUPAC name of CID 171820219 (CID 171820219) is not available.
What is the SMILES notation for CID 171820219?
The canonical SMILES for CID 171820219 is [B]c1cc(C)c(C)c(C)c1O.
What is the InChIKey of CID 171820219?
The InChIKey is QYPDJCDPQGFVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO/c1-5-4-8(10)9(11)7(3)6(5)2/h4,11H,1-3H3.
What are the key properties of CID 171820219?
CID 171820219 has a molecular weight of 146.00 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171820219 is sourced from PubChem (CID 171820219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).